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TbPrTm6

Alexandria ALEX

Alex-ID: agm005751982 · Space group: C2/m (#12)

Basic Information

Formula
TbPrTm6
Alex-ID
agm005751982
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.18
ų
Cell a
6.0668
Å
Cell b
6.0668
Å
Cell c
9.2657
Å
α angle
86.45
°
β angle
116.89
°
γ angle
113.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrTm6
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3792
eV/atom
Formation energy
0.3736
eV/atom
Corrected total energy
-33.2566
eV
Raw total energy
-33.2566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
11.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

TbTm15 Pr TbTm5

Computed at

2023-07-25 01:52:33.190664

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751982).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005751982
data_agm005751982
_cell_length_a     6.06684
_cell_length_b     6.06684
_cell_length_c     9.26567
_cell_angle_alpha  86.44628
_cell_angle_beta   116.88851
_cell_angle_gamma  113.82544
_cell_volume       275.18396
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.35764 0.45498 0.29720 1.00000
  Tm2 Tm 0.84222 0.93955 0.29720 1.00000
  Tm3 Tm 0.15778 0.06045 0.70280 1.00000
  Tm4 Tm 0.64236 0.54502 0.70280 1.00000
  Tm5 Tm 0.70129 0.37576 0.07705 1.00000
  Tm6 Tm 0.29871 0.62424 0.92295 1.00000
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